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Showing structure for CHEM028615: Lansamide 3
10685418 -OEChem-09042106193D 41 43 0 1 0 0 0 0 0999 V2000 -1.6895 -1.8396 -1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 2.4437 -0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 1.0548 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -0.8736 0.3475 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -0.7314 0.3992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5420 0.6439 -0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6850 -1.5626 0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8294 1.3501 0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8326 -1.5138 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 1.5375 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 0.5005 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 -1.7143 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -2.3788 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -1.3577 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 2.4575 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 1.4212 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -3.0948 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -2.0736 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 3.2732 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 2.2370 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -2.9421 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 3.1630 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -0.5652 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 0.4915 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 -2.5208 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 1.7607 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -1.1208 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 -2.4596 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -2.2136 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 -2.3262 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 -2.5068 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -0.7152 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 2.5511 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 0.7437 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 2.0906 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -3.7714 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -1.9599 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 3.9939 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 2.1572 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -3.5006 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 3.7992 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 35 1 0 0 0 0 3 11 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10685418 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 9 18 29 15 37 44 19 46 54 12 27 40 47 50 39 45 51 38 55 16 22 10 34 8 26 13 57 49 36 56 14 48 52 41 2 30 23 43 25 1 32 6 5 33 42 7 35 11 24 31 28 17 21 53 20 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.68 10 -0.14 11 0.57 12 0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 3 -0.57 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 5 0.14 6 0.14 7 0.58 8 0.34 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 6 10 15 16 19 20 22 rings 6 4 5 6 7 8 11 rings 6 9 13 14 17 18 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00A30BEA00000003 > <PUBCHEM_MMFF94_ENERGY> 66.5955 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.604 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 17479466639081832609 1100329 8 17908432359344213849 11578080 2 17386829639469049502 11680986 33 18410286987274221753 12035758 1 17976807693283056281 12054548 360 18192993716896460030 12173636 292 17834673081930637069 12422481 6 18053348121319003682 12553582 1 18049727312984506939 12592029 89 18266184022342818930 12788726 201 17613446540870390786 12839892 36 18122893489409968498 13140716 1 18194683889364006368 13149001 5 18048012109210209509 133893 2 18195217070793844374 14181834 199 18200296771590597351 14223421 5 18409165536890044851 14787075 74 18261123941589936070 14790565 3 17186448941208238312 14863182 85 17974583694929645807 14955137 171 17623325713064443521 15042514 8 17183627031640036882 15309172 13 17976814612285199265 15475509 8 17339587902859062157 1601671 61 17693379932624390313 16752209 62 17763454415253918724 16945 1 18337380621387658639 19591789 44 18194406829729746218 19868273 325 18050571741972326690 20028762 73 16902448940249814823 20510252 161 17259054092004130450 20567600 347 18122627424913331726 20600515 1 17842566136888386882 20642791 105 16817695813630988776 20642791 239 17974318476435708388 20691752 17 17822013120823175251 20905425 154 18341621390802795036 21524375 3 17983016944523925026 21731228 192 17980478185139654048 22182313 1 18259979388771567245 22907989 373 17402903219830838798 23366157 5 18260268563843917619 23419403 2 17970886921850873590 23557571 272 17838899231540659654 23559900 14 18408600336511020899 23728640 28 17546999093638938520 2748010 2 18121762955212547789 3091708 16 9432170935974149018 350125 39 18194412087276930833 352729 6 17542514176665663515 43471831 8 18194399119978535321 4409770 3 17324071538447729895 484985 159 14863343736555110712 58807428 26 18123746723539570568 59755656 215 18338518663346434405 6138700 20 18411427220177826404 7364860 26 18343023302202896488 81228 2 17407969786348522842 84936 31 17703780414842682222 90316 7 17905325122187789346 90525 40 17975122455421534080 > <PUBCHEM_SHAPE_MULTIPOLES> 430.16 5.75 4.66 1.2 5.35 0.1 0.03 -0.26 -0.53 -4.9 0.11 -0.67 -0.11 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 930.416 > <PUBCHEM_SHAPE_VOLUME> 233.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028615: Lansamide 3
